N-[2-(2,4-dimethylphenyl)ethyl]-N-methyl-3-oxobutanamide

C15H21NO2 — CID 115176598

IUPACN-[2-(2,4-dimethylphenyl)ethyl]-N-methyl-3-oxobutanamide
SMILESCC(=O)CC(=O)N(C)CCc1ccc(C)cc1C
InChIInChI=1S/C15H21NO2/c1-11-5-6-14(12(2)9-11)7-8-16(4)15(18)10-13(3)17/h5-6,9H,7-8,10H2,1-4H3
InChIKeyQKFDGUWVCOIBMS-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.28
Rot. Bonds5

About N-[2-(2,4-dimethylphenyl)ethyl]-N-methyl-3-oxobutanamide

N-[2-(2,4-dimethylphenyl)ethyl]-N-methyl-3-oxobutanamide (PubChem CID 115176598) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is N-[2-(2,4-dimethylphenyl)ethyl]-N-methyl-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethylphenyl)ethyl]-N-methyl-3-oxobutanamide
PubChem CID115176598
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC NameN-[2-(2,4-dimethylphenyl)ethyl]-N-methyl-3-oxobutanamide
SMILESCC(=O)CC(=O)N(C)CCc1ccc(C)cc1C
InChIInChI=1S/C15H21NO2/c1-11-5-6-14(12(2)9-11)7-8-16(4)15(18)10-13(3)17/h5-6,9H,7-8,10H2,1-4H3
InChIKeyQKFDGUWVCOIBMS-UHFFFAOYSA-N
XLogP2.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dimethylphenyl)ethyl-methylcarbamic acid
CID 115171227
4-amino-N-[2-(2,4-dimethylphenyl)ethyl]-N,3-dimethylbutanamide
CID 115156481
2-amino-N-[2-(2,5-dimethylphenyl)ethyl]-N-methylacetamide
CID 82127686
N-[2-(2,4-dimethylphenyl)ethyl]-2-(hydroxymethyl)-N-methylbutanamide
CID 115186751
3-(2,4-dimethylphenyl)-N-(3-hydroxybutyl)-N-methylpropanamide
CID 111695476
N-[2-(2,5-dimethylphenyl)ethyl]-N-methyl-3-sulfanylpropanamide
CID 115168067
3-amino-N-[2-(2,4-dimethylphenyl)ethyl]-N-methylcyclobutane-1-carboxamide
CID 115161721
N-[2-(4-ethylphenyl)ethyl]-N-methyl-3-oxobutanamide
CID 115176585
2-(2,4-dimethylphenyl)-N-iodo-N-methylethanamine
CID 166117253
N-[2-(2,4-dimethylphenyl)ethyl]-4-oxopentanamide
CID 115176935
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
1-[(2,4-dimethylphenyl)methylamino]propan-2-one
CID 115234682

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethylphenyl)ethyl]-N-methyl-3-oxobutanamide?
The IUPAC name of N-[2-(2,4-dimethylphenyl)ethyl]-N-methyl-3-oxobutanamide (CID 115176598) is N-[2-(2,4-dimethylphenyl)ethyl]-N-methyl-3-oxobutanamide.
What is the SMILES notation for N-[2-(2,4-dimethylphenyl)ethyl]-N-methyl-3-oxobutanamide?
The canonical SMILES for N-[2-(2,4-dimethylphenyl)ethyl]-N-methyl-3-oxobutanamide is CC(=O)CC(=O)N(C)CCc1ccc(C)cc1C.
What is the InChIKey of N-[2-(2,4-dimethylphenyl)ethyl]-N-methyl-3-oxobutanamide?
The InChIKey is QKFDGUWVCOIBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-5-6-14(12(2)9-11)7-8-16(4)15(18)10-13(3)17/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of N-[2-(2,4-dimethylphenyl)ethyl]-N-methyl-3-oxobutanamide?
N-[2-(2,4-dimethylphenyl)ethyl]-N-methyl-3-oxobutanamide has a molecular weight of 247.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethylphenyl)ethyl]-N-methyl-3-oxobutanamide is sourced from PubChem (CID 115176598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).